fenbuconazole C19H17ClN4 structure

C19H17ClN4 structure
Molecular Formula C19H17ClN4
Average mass 336.818 Da
Density 1.2±0.1 g/cm3
Boiling Point 546.3±60.0 °C at 760 mmHg
Flash Point 284.2±32.9 °C
Molar Refractivity 99.6±0.5 cm3
Polarizability 39.5±0.5 10-24cm3
Surface Tension 47.8±7.0 dyne/cm
Molar Volume 284.6±7.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2837 (estimated with error: 89) NIST Spectra mainlib_366513
    • Retention Index (Normal Alkane):

      2776 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 114369436; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2782 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 114369436; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 546.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.35
ACD/KOC (pH 5.5): 2362.18
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.67
ACD/KOC (pH 7.4): 2364.27
Polar Surface Area: 55 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 284.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.23
 Log Kow (Exper. database match) = 3.23
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 468.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 197.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method)
 MP (exp database): 125 deg C
 VP (exp database): 3.75E-08 mm Hg at 20 deg C
 Subcooled liquid VP: 3.66E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.045
 log Kow used: 3.23 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.2 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4856 mg/L
 Wat Sol (Exper. database match) = 0.20
 Exper. Ref: TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.31E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.107E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (exp database)
 Log Kaw used: -5.469 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.699
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7106
 Biowin2 (Non-Linear Model) : 0.8187
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9009 (months )
 Biowin4 (Primary Survey Model) : 2.9142 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0109
 Biowin6 (MITI Non-Linear Model): 0.0088
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8018
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.88E-005 Pa (3.66E-007 mm Hg)
 Log Koa (Koawin est ): 8.699
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0615 
 Octanol/air (Koa) model: 0.000123 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.689 
 Mackay model : 0.831 
 Octanol/air (Koa) model: 0.00972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.7775 E-12 cm3/molecule-sec
 Half-Life = 1.094 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.127 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.352E+006
 Log Koc: 6.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.787 (BCF = 61.25)
 log Kow used: 3.23 (expkow database)

 Volatilization from Water:
 Henry LC: 8.31E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.293E+004 hours (538.9 days)
 Half-Life from Model Lake : 1.412E+005 hours (5885 days)

 Removal In Wastewater Treatment:
 Total removal: 8.20 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 8.05 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.239 26.3 1000 
 Water 12.1 1.44e+003 1000 
 Soil 87.2 2.88e+003 1000 
 Sediment 0.527 1.3e+004 0 
 Persistence Time: 2.1e+003 hr




 

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